(2-phosphonoethyl)phosphonic acid

• ChemBase ID: 74993
• Molecular Formular: C2H8O6P2
• Molecular Mass: 190.028842
• Monoisotopic Mass: 189.97961124
• SMILES: P(=O)(O)(O)CCP(=O)(O)O
• Canonical SMILES: OP(=O)(CCP(=O)(O)O)O
• InChI: InChI=1S/C2H8O6P2/c3-9(4,5)1-2-10(6,7)8/h1-2H2,(H2,3,4,5)(H2,6,7,8)
• InChIKey: XYJLPCAKKYOLGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-phosphonoethyl)phosphonic acid
• IUPAC Traditional name: 2-phosphonoethylphosphonic acid
• Synonyms: 1,2-Ethanebisphosphonic acid

Database IDs

• MDL Number: MFCD00013958
• PubChem SID: 162039911
• PubChem CID: 80247

CALCULATED PROPERTIES

• Acid pKa: 1.4957225
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -7.2584944
• LogD (pH = 7.4): -7.395866
• Log P: -2.6802344
• Molar Refractivity: 32.6346 cm^3
• Polarizability: 13.41916 Å^3
• Polar Surface Area: 115.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true